4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

C14H13N3O2S2 — CID 135570310

IUPAC4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2ccc[nH]2)o1)c1cccs1
InChIInChI=1S/C14H13N3O2S2/c18-11(12-6-3-8-20-12)5-2-9-21-14-17-16-13(19-14)10-4-1-7-15-10/h1,3-4,6-8,15H,2,5,9H2
InChIKeyKPJGSIACFNILAM-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.88
Rot. Bonds7

About 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (PubChem CID 135570310) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
PubChem CID135570310
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2ccc[nH]2)o1)c1cccs1
InChIInChI=1S/C14H13N3O2S2/c18-11(12-6-3-8-20-12)5-2-9-21-14-17-16-13(19-14)10-4-1-7-15-10/h1,3-4,6-8,15H,2,5,9H2
InChIKeyKPJGSIACFNILAM-UHFFFAOYSA-N
XLogP3.88
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (CID 135570310) is 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is O=C(CCCSc1nnc(-c2ccc[nH]2)o1)c1cccs1.
What is the InChIKey of 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is KPJGSIACFNILAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c18-11(12-6-3-8-20-12)5-2-9-21-14-17-16-13(19-14)10-4-1-7-15-10/h1,3-4,6-8,15H,2,5,9H2.
What are the key properties of 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 319.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 135570310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).